[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C20H21N3O5S — CID 2123041

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESN#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3O5S/c21-13-7-15-23(17-8-3-1-4-9-17)19(24)16-28-20(25)12-14-22-29(26,27)18-10-5-2-6-11-18/h1-6,8-11,22H,7,12,14-16H2
InChIKeyJEVOXDWRXIASRF-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.85
Rot. Bonds10

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 2123041) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID2123041
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESN#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3O5S/c21-13-7-15-23(17-8-3-1-4-9-17)19(24)16-28-20(25)12-14-22-29(26,27)18-10-5-2-6-11-18/h1-6,8-11,22H,7,12,14-16H2
InChIKeyJEVOXDWRXIASRF-UHFFFAOYSA-N
XLogP1.85
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928018
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553214
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2433979
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520942
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 2123041) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate is N#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is JEVOXDWRXIASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c21-13-7-15-23(17-8-3-1-4-9-17)19(24)16-28-20(25)12-14-22-29(26,27)18-10-5-2-6-11-18/h1-6,8-11,22H,7,12,14-16H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 415.47 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 2123041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).